2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C28H29FN10OS2 — CID 176927555

IUPAC2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCC(c1cnccn1)n1cnc2c(N3CC4(C3)SCc3sc(N)c(C#N)c34)nc(OC[C@@]34CCCN3CC(F)C4)nc21
InChIInChI=1S/C28H29FN10OS2/c1-16(19-9-32-4-5-33-19)39-15-34-22-24(37-12-28(13-37)21-18(8-30)23(31)42-20(21)11-41-28)35-26(36-25(22)39)40-14-27-3-2-6-38(27)10-17(29)7-27/h4-5,9,15-17H,2-3,6-7,10-14,31H2,1H3/t16?,17?,27-/m0/s1
InChIKeyHSHYSJKWXKALLW-ZVIMNXSKSA-N
MW604.74 g/mol
LogP3.66
Rot. Bonds6

About 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176927555) has the molecular formula C28H29FN10OS2 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
PubChem CID176927555
Molecular FormulaC28H29FN10OS2
Molecular Weight604.74 g/mol
Exact Mass604.20
IUPAC Name2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCC(c1cnccn1)n1cnc2c(N3CC4(C3)SCc3sc(N)c(C#N)c34)nc(OC[C@@]34CCCN3CC(F)C4)nc21
InChIInChI=1S/C28H29FN10OS2/c1-16(19-9-32-4-5-33-19)39-15-34-22-24(37-12-28(13-37)21-18(8-30)23(31)42-20(21)11-41-28)35-26(36-25(22)39)40-14-27-3-2-6-38(27)10-17(29)7-27/h4-5,9,15-17H,2-3,6-7,10-14,31H2,1H3/t16?,17?,27-/m0/s1
InChIKeyHSHYSJKWXKALLW-ZVIMNXSKSA-N
XLogP3.66
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile with MolForge

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Related Compounds

2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927819
2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568483
2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568022
2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927493
2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637119
2-amino-1'-[4-[1-cyanoethyl(2,2-difluoroethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637084
2-amino-1'-[4-[but-3-yn-2-yl(isocyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637012
2-amino-1'-[9-cyclobutyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927388
2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637138
2-amino-1'-[6-(azepan-1-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601686
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033354
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568085

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176927555) is 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is CC(c1cnccn1)n1cnc2c(N3CC4(C3)SCc3sc(N)c(C#N)c34)nc(OC[C@@]34CCCN3CC(F)C4)nc21.
What is the InChIKey of 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The InChIKey is HSHYSJKWXKALLW-ZVIMNXSKSA-N. The full InChI is InChI=1S/C28H29FN10OS2/c1-16(19-9-32-4-5-33-19)39-15-34-22-24(37-12-28(13-37)21-18(8-30)23(31)42-20(21)11-41-28)35-26(36-25(22)39)40-14-27-3-2-6-38(27)10-17(29)7-27/h4-5,9,15-17H,2-3,6-7,10-14,31H2,1H3/t16?,17?,27-/m0/s1.
What are the key properties of 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 604.74 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176927555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).